Research workbench

BTGH84 in complex with HQ602

Analyse BTGH84 in complex with HQ602 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2W66
Type: protein
Length: 1,295 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: O-glcnacase BT_4395
EC: 3.2.1.52
UniProt: Q89ZI2
Ligands: HQ6, CA
Pockets: 15 · best druggability 0.60

Structure

x-ray diffraction · 2 distinct chains · 41% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	O-glcnacase BT_4395 (EC 3.2.1.52)	protein	647	41% helix, 19% strand	Q89ZI2
B	O-glcnacase BT_4395 (EC 3.2.1.52)	protein	648	41% helix, 19% strand	Q89ZI2

Ligands and binding sites

HQ6 · N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide · ligand · 2 copies · chains A, B
CA · Calcium ion · metal · 2 copies · chains A, B
GOL · Glycerol · additive · 2 copies · chains B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

15 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	292	0.60	0.79	33	empty
2	282	0.59	0.78	33	GOL
3	332	0.58	0.77	34	empty
4	83	0.58	0.87	19	HQ6
5	97	0.55	0.84	20	HQ6

Interfaces

1 interface between chains.

A–B · 396 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

2W66 · BtGH84 in complex with HQ602 · the same entry in another collection · chain A against A, TM-score 1.00
Q89ZI2 · AlphaFold monomer V2.0 prediction for O-glcnacase BT_4395 (Q89ZI2) · a predicted model of the same protein · chain B against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q89ZI2
Elsewhere: RCSB PDB 2W66 · PDBe 2W66 · UniProt Q89ZI2

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